7T49
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 10c
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-07-29 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.309, 98.328, 58.795 |
| Unit cell angles | 90.00, 108.15, 90.00 |
Refinement procedure
| Resolution | 33.440 - 1.750 |
| R-factor | 0.192 |
| Rwork | 0.190 |
| R-free | 0.24100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6xmk |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20RC2_4402) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.160 | 49.160 | 1.780 |
| High resolution limit [Å] | 1.750 | 9.090 | 1.750 |
| Rmerge | 0.059 | 0.029 | 0.669 |
| Total number of observations | 201886 | 1494 | 11293 |
| Number of reflections | 59451 | 446 | 3306 |
| <I/σ(I)> | 10.1 | 26.6 | 1.8 |
| Completeness [%] | 98.9 | 97.3 | 99.3 |
| Redundancy | 3.4 | 3.3 | 3.4 |
| CC(1/2) | 0.998 | 0.998 | 0.808 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 25 % (w/v) PEG 1500, 100 MMT |
